4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one

C21H22F2N2O3 — CID 54577086

IUPAC4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one
SMILESCCCCCN1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CC1=O
InChIInChI=1S/C21H22F2N2O3/c1-2-3-4-9-25-12-13(10-18(25)26)14-5-6-17(28-21(22)23)20-19(14)15-11-24-8-7-16(15)27-20/h5-8,11,13,21H,2-4,9-10,12H2,1H3
InChIKeyOQLBRZSGLJQBKB-UHFFFAOYSA-N
MW388.41 g/mol
LogP5.09
Rot. Bonds7

About 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one

4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one (PubChem CID 54577086) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one
PubChem CID54577086
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one
SMILESCCCCCN1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CC1=O
InChIInChI=1S/C21H22F2N2O3/c1-2-3-4-9-25-12-13(10-18(25)26)14-5-6-17(28-21(22)23)20-19(14)15-11-24-8-7-16(15)27-20/h5-8,11,13,21H,2-4,9-10,12H2,1H3
InChIKeyOQLBRZSGLJQBKB-UHFFFAOYSA-N
XLogP5.09
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one?
The IUPAC name of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one (CID 54577086) is 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one.
What is the SMILES notation for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one?
The canonical SMILES for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one is CCCCCN1CC(c2ccc(OC(F)F)c3oc4ccncc4c23)CC1=O.
What is the InChIKey of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one?
The InChIKey is OQLBRZSGLJQBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-2-3-4-9-25-12-13(10-18(25)26)14-5-6-17(28-21(22)23)20-19(14)15-11-24-8-7-16(15)27-20/h5-8,11,13,21H,2-4,9-10,12H2,1H3.
What are the key properties of 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one?
4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one has a molecular weight of 388.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethoxy)-[1]benzofuro[3,2-c]pyridin-9-yl]-1-pentylpyrrolidin-2-one is sourced from PubChem (CID 54577086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).